P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.718964 7.718964 11.016158 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.21510000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.78490000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=15 -2: X=0.25000000 Y=0.75000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 2.00000 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000